Gaussian 09 GINC-KIMIK2026 CBGUSER 000281307 EM64L-G09RevD.01 23-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 238.20489999999984 0 1 AuxInfo=1/0/N:16,14,15,10,11,9,8,13,12,17,7,5,4,3,6,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,12.2,14.2,16.1/rA:28SO1N2NN2NNC3CC3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s3;s4;;s1s8;s8;s8;s1s3;s4s5s12;s10;s11;s14s15;s2s5s6;s9;s9;s10;s11;s14;s15;s16;s4;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26825.inp" -scrdir="/scratch/" chk=000281307.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000281307 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 32 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 3 3 4 4 4 5 5 6 6 7 7 8 8 8 9 9 10 10 11 11 12 14 14 15 15 16 9 12 17 6 12 7 13 25 13 17 17 26 27 28 9 10 11 18 19 14 20 15 21 13 16 22 16 23 24 1.827 1.744 1.2043 1.3285 1.3245 1.4162 1.3698 1.0283 1.3589 1.3904 1.4936 1.0316 1.0339 1.034 1.4927 1.4043 1.4045 1.1087 1.1057 1.3972 1.0884 1.397 1.0896 1.465 1.3985 1.0892 1.3986 1.0893 1.0885 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 9 6 7 7 13 13 3 3 17 4 4 27 9 9 10 1 1 1 8 8 18 8 8 14 8 8 15 1 1 3 4 4 5 10 10 16 11 11 16 14 14 15 2 2 5 1 3 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 12 12 13 25 25 17 17 26 26 27 28 28 10 11 11 8 18 19 18 19 19 14 20 20 15 21 21 3 13 13 5 12 12 16 22 22 16 23 23 15 24 24 5 6 6 102.9721 118.1401 123.9442 113.4233 122.6263 119.9846 124.2968 116.025 119.6775 109.9755 109.9877 105.0437 120.2366 120.0849 119.6785 103.9178 109.9743 110.9949 112.5242 112.9366 106.5545 120.0016 120.216 119.7824 120.0008 120.1339 119.8647 118.5014 119.8325 121.602 118.5166 121.0912 120.391 120.2265 119.819 119.9545 120.2277 119.8046 119.9677 119.8648 120.0702 120.0651 128.5661 115.8506 115.5829 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 12 12 12 9 9 12 12 6 6 13 13 25 25 7 7 25 25 17 17 13 13 3 3 26 26 10 10 10 11 11 11 9 9 11 11 9 9 10 10 8 8 20 20 8 8 21 21 1 1 3 3 10 10 22 22 11 11 23 23 1 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 9 9 9 12 12 6 6 12 12 7 7 7 7 13 13 13 13 13 13 17 17 17 17 17 17 9 9 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 13 13 13 13 16 16 16 16 16 16 16 16 8 18 19 3 13 17 26 1 13 27 28 27 28 5 12 5 12 4 12 2 6 2 5 2 5 1 18 19 1 18 19 14 20 14 20 15 21 15 21 16 22 16 22 16 23 16 23 4 5 4 5 15 24 15 24 14 24 14 24 -174.3442 64.9928 -52.666 -69.9225 112.9419 0.6398 -179.6612 -177.5683 -0.4858 56.5964 -58.6228 -124.2958 120.485 -0.4223 179.972 -179.4502 0.9441 -179.6382 -0.0297 179.9119 0.1508 179.7324 -0.4751 0.0438 179.8363 97.0077 -144.0611 -23.3685 -82.9218 36.0095 156.702 179.9066 -0.1277 -0.1637 179.802 -179.971 0.2888 0.0991 -179.6411 0.1099 -179.9338 -179.856 0.1003 0.0197 -179.9324 179.7606 -0.1916 -3.1647 177.237 179.791 0.1926 0.0093 179.9749 -179.947 0.0186 -0.0742 179.9602 179.8778 -0.0878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 143 168 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8256 NPrTT= 42005 LenC2= 7141 LenP2D= 22961. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 1.05D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 39 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00108 0.00146 0.00206 0.00329 0.00942 0.01112 0.01207 0.01558 0.01687 0.01815 0.02041 0.02076 0.02100 0.02105 0.02108 0.02114 0.02123 0.02129 0.02140 0.02296 0.03097 0.05323 0.05754 0.06364 0.06658 0.10454 0.13055 0.14210 0.14836 0.15907 0.15986 0.15995 0.16004 0.16010 0.16036 0.16501 0.17278 0.20017 0.20505 0.22005 0.22011 0.23243 0.23411 0.23534 0.23842 0.24884 0.24964 0.25581 0.26322 0.27697 0.30586 0.32744 0.32908 0.33068 0.34466 0.34872 0.34903 0.34951 0.35006 0.35039 0.35917 0.41503 0.41628 0.41857 0.42563 0.42685 0.43227 0.44077 0.45068 0.45426 0.45819 0.46064 0.46856 0.50578 0.53976 0.56678 0.60395 0.88387 RFO step: Lambda=-2.91905031D-09. 1 2 0.00129302 0.00000071 0.00000041 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 3.64469 3.44933 2.37718 2.60176 2.51255 2.69136 2.59736 1.93345 2.54481 2.64550 2.71876 1.93130 1.95536 1.94814 2.84730 2.68254 2.68188 2.07849 2.08046 2.66825 2.07242 2.66905 2.07243 2.77627 2.67349 2.07026 2.67284 2.07018 2.07043 1.74666 2.02811 2.10633 2.01713 2.09561 2.09078 2.21278 2.01308 2.05730 1.87413 1.92249 1.93119 2.10440 2.10267 2.07611 1.90327 1.84522 1.84158 1.97786 1.98000 1.90602 2.10399 2.08555 2.09365 2.10441 2.08530 2.09348 2.09458 2.09101 2.09758 2.05771 2.09204 2.13309 2.09603 2.09233 2.09483 2.09555 2.09236 2.09526 2.09028 2.09623 2.09668 2.19831 2.08108 2.00373 -3.04292 1.10810 -0.91034 -0.21470 2.93207 0.01245 -3.13535 -3.13391 0.00248 0.21517 -1.88902 -2.54962 1.62937 0.10856 -3.00558 2.85655 -0.25759 -3.12666 -0.01321 -3.12888 0.02516 3.12670 -0.02644 -0.00854 3.12149 1.54755 -2.68564 -0.49921 -1.59939 0.45060 2.63703 3.13178 -0.00781 -0.00454 3.13906 -3.13266 0.00752 0.00367 -3.13935 0.00302 -3.13609 -3.14058 0.00349 -0.00127 3.13768 -3.14144 -0.00248 -0.03578 3.13450 3.11101 -0.00191 -0.00056 -3.14007 3.13855 -0.00096 -0.00031 3.13920 -3.13926 0.00025 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00002 0.00003 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00006 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00019 0.00019 0.00021 0.00013 0.00013 0.00002 0.00001 -0.00001 -0.00001 0.00010 0.00001 0.00001 -0.00007 0.00002 -0.00002 0.00011 0.00006 -0.00004 0.00000 0.00002 0.00001 -0.00003 -0.00003 -0.00002 -0.00001 0.00039 0.00039 0.00039 0.00038 0.00038 0.00038 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00002 0.00002 0.00004 -0.00001 0.00004 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00004 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00004 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00002 -0.00006 0.00004 0.00003 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00097 -0.00096 -0.00097 0.00031 0.00037 -0.00003 -0.00015 0.00007 0.00001 0.00009 0.00004 0.00003 -0.00001 -0.00006 -0.00002 -0.00001 0.00004 0.00005 0.00000 -0.00003 -0.00002 0.00005 0.00004 0.00017 0.00016 0.00099 0.00092 0.00096 0.00099 0.00092 0.00095 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00010 -0.00005 -0.00004 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00003 -0.00005 0.00000 0.00003 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00003 0.00000 0.00000 -0.00002 0.00002 0.00005 0.00003 0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00003 0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00001 0.00000 -0.00003 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00078 -0.00077 -0.00076 0.00044 0.00050 -0.00001 -0.00014 0.00006 0.00000 0.00019 0.00006 0.00005 -0.00008 -0.00004 -0.00004 0.00010 0.00010 0.00000 0.00001 -0.00002 -0.00002 0.00002 0.00002 0.00015 0.00015 0.00138 0.00132 0.00135 0.00137 0.00130 0.00133 -0.00003 -0.00002 -0.00002 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00002 0.00002 0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 -0.00006 -0.00006 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 3.64472 3.44928 2.37717 2.60178 2.51254 2.69135 2.59736 1.93345 2.54480 2.64550 2.71875 1.93130 1.95535 1.94813 2.84729 2.68253 2.68188 2.07850 2.08046 2.66826 2.07242 2.66905 2.07243 2.77629 2.67348 2.07026 2.67284 2.07018 2.07043 1.74667 2.02810 2.10633 2.01714 2.09564 2.09077 2.21278 2.01307 2.05732 1.87418 1.92251 1.93127 2.10439 2.10267 2.07611 1.90326 1.84515 1.84161 1.97789 1.98001 1.90602 2.10399 2.08555 2.09364 2.10440 2.08530 2.09349 2.09459 2.09100 2.09758 2.05768 2.09206 2.13310 2.09602 2.09234 2.09483 2.09556 2.09236 2.09526 2.09028 2.09623 2.09667 2.19830 2.08109 2.00374 -3.04370 1.10733 -0.91110 -0.21426 2.93257 0.01244 -3.13549 -3.13385 0.00247 0.21535 -1.88897 -2.54957 1.62929 0.10852 -3.00562 2.85665 -0.25749 -3.12666 -0.01320 -3.12890 0.02515 3.12672 -0.02643 -0.00839 3.12165 1.54894 -2.68432 -0.49786 -1.59803 0.45190 2.63836 3.13175 -0.00783 -0.00456 3.13905 -3.13264 0.00753 0.00366 -3.13935 0.00305 -3.13608 -3.14058 0.00349 -0.00126 3.13769 -3.14142 -0.00248 -0.03583 3.13444 3.11101 -0.00190 -0.00057 -3.14008 3.13855 -0.00096 -0.00032 3.13920 -3.13926 0.00025 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000003 0.004366 0.001293 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.190037e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 3 3 4 4 4 5 5 6 6 7 7 8 8 8 9 9 10 10 11 11 12 14 14 15 15 16 9 12 17 6 12 7 13 25 13 17 17 26 27 28 9 10 11 18 19 14 20 15 21 13 16 22 16 23 24 1.9287 1.8253 1.2579 1.3768 1.3296 1.4242 1.3745 1.0231 1.3467 1.3999 1.4387 1.022 1.0347 1.0309 1.5067 1.4195 1.4192 1.0999 1.1009 1.412 1.0967 1.4124 1.0967 1.4691 1.4147 1.0955 1.4144 1.0955 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 9 6 7 7 13 13 3 3 17 4 4 27 9 9 10 1 1 1 8 8 18 8 8 14 8 8 15 1 1 3 4 4 5 10 10 16 11 11 16 14 14 15 2 2 5 1 3 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 12 12 13 25 25 17 17 26 26 27 28 28 10 11 11 8 18 19 18 19 19 14 20 20 15 21 21 3 13 13 5 12 12 16 22 22 16 23 23 15 24 24 5 6 6 100.0763 116.2019 120.6839 115.5728 120.0695 119.7926 126.783 115.3412 117.8748 107.3799 110.1503 110.6492 120.573 120.4741 118.9522 109.0491 105.7231 105.5149 113.3231 113.4458 109.2068 120.5498 119.493 119.9572 120.5735 119.4788 119.9477 120.0104 119.8062 120.1827 117.8982 119.8653 122.217 120.0934 119.8818 120.0247 120.0664 119.8836 120.0498 119.7642 120.105 120.1307 125.9538 119.237 114.8054 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 12 12 12 9 9 12 12 6 6 13 13 25 25 7 7 25 25 17 17 13 13 3 3 26 26 10 10 10 11 11 11 9 9 11 11 9 9 10 10 8 8 20 20 8 8 21 21 1 1 3 3 10 10 22 22 11 11 23 1 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 9 9 9 12 12 6 6 12 12 7 7 7 7 13 13 13 13 13 13 17 17 17 17 17 17 9 9 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 13 13 13 13 16 16 16 16 16 16 16 8 18 19 3 13 17 26 1 13 27 28 27 28 5 12 5 12 4 12 2 6 2 5 2 5 1 18 19 1 18 19 14 20 14 20 15 21 15 21 16 22 16 22 16 23 16 23 4 5 4 5 15 24 15 24 14 24 14 -174.3467 63.4896 -52.1585 -12.3016 167.9953 0.7132 -179.6423 -179.5601 0.1419 12.3281 -108.2331 -146.0825 93.3563 6.2201 -172.2069 163.6681 -14.759 -179.1446 -0.7569 -179.2719 1.4417 179.1469 -1.5151 -0.4896 178.8484 88.6683 -153.8758 -28.6026 -91.6385 25.8174 151.0906 179.4377 -0.4475 -0.2601 179.8547 -179.4881 0.4306 0.21 -179.8713 0.1731 -179.6849 -179.9422 0.1998 -0.0728 179.7761 -179.9912 -0.1423 -2.0498 179.5934 178.2476 -0.1092 -0.0321 -179.9129 179.8257 -0.0551 -0.0178 179.863 -179.8664 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238.20489999999984 AuxInfo=1/0/N:16,14,15,10,11,9,8,13,12,17,7,5,4,3,6,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,12.2,14.2,16.1/rA:28SO1N2NN2NNC3CC3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s3;s4;;s1s8;s8;s8;s1s3;s4s5s12;s10;s11;s14s15;s2s5s6;s9;s9;s10;s11;s14;s15;s16;s4;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.730232 0.000000 2.645781 3.523607 0.000000 3.059788 4.679174 3.675813 0.000000 4.040605 2.339066 2.846911 2.345318 0.000000 3.880152 2.291173 1.328549 4.089016 2.440803 0.000000 4.463175 5.029298 4.893920 1.416195 2.809450 5.042520 0.000000 2.622597 7.868579 4.664232 5.069614 6.276427 5.918210 6.334745 0.000000 1.827022 6.427419 3.296096 4.170838 4.977451 4.492715 5.497397 1.492678 0.000000 3.479613 8.616933 5.690320 5.252336 6.810777 6.873749 6.325591 1.404293 2.512223 0.000000 3.322683 8.666173 5.241220 6.141482 7.229807 6.548030 7.460937 1.404521 2.510506 2.428554 0.000000 1.743975 3.987575 1.324485 2.468869 2.451004 2.275763 3.796281 4.065914 2.794627 4.879027 4.852831 0.000000 2.780248 3.527462 2.436015 1.369808 1.358947 2.719852 2.459354 5.043701 3.854872 5.549451 6.010958 1.465027 0.000000 4.628801 9.977278 6.969020 6.434028 8.129820 8.193575 7.438981 2.426206 3.794321 1.397224 2.798382 6.162402 6.835269 0.000000 4.511736 10.019288 6.608199 7.175317 8.482295 7.922818 8.421932 2.426239 3.793055 2.798390 1.397043 6.141214 7.213212 2.420775 0.000000 5.057159 10.614190 7.365460 7.305387 8.883158 8.656767 8.415291 2.803463 4.296141 2.423953 2.423911 6.705350 7.574155 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.10203 -18.74752 -14.08543 -14.07909 -14.07636 -14.03462 -14.01162 -10.03544 -10.01956 -9.98113 -9.94173 -9.92802 -9.91478 -9.91353 -9.91335 -9.91298 -9.91260 -7.70661 -5.73017 -5.72416 -5.71505 -1.01229 -0.97298 -0.94735 -0.85937 -0.81472 -0.79788 -0.75659 -0.74704 -0.69278 -0.69003 -0.63863 -0.62776 -0.59215 -0.56108 -0.54586 -0.53855 -0.52415 -0.50780 -0.47600 -0.47136 -0.46407 -0.43840 -0.43563 -0.43110 -0.41364 -0.38820 -0.38351 -0.37420 -0.37085 -0.36179 -0.35296 -0.33674 -0.31653 -0.31438 -0.31117 -0.29399 -0.25151 -0.24352 -0.23996 -0.23516 -0.23048 -0.22987 -0.21661 -0.21019 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-0.62170 0.11886 0.02768 0.06641 -0.46110 0.54598 -0.00250 -0.48609 0.00126 0.05102 0.59632 0.04942 -0.46637 -0.21880 0.20742 -0.05150 0.22856 -0.04723 0.06521 -0.13564 0.26298 -0.11048 -0.32880 0.13131 -0.03627 -0.40875 -0.02460 0.19949 0.33142 0.33460 1.63583 -0.07313 -0.70856 -0.76589 -0.29189 0.25634 -0.28689 -0.21931 -0.19228 0.21826 -0.03082 0.39902 0.08916 -0.02035 0.16880 -0.17923 -0.03699 0.19264 0.08102 -0.05522 -0.01497 0.19495 -0.01778 -0.02566 0.00339 0.05949 -0.07605 -0.00955 -0.00956 -0.00661 0.00469 -0.00265 -0.03051 -0.03430 -0.00412 0.01018 -0.00037 -0.00124 -0.06605 0.07404 0.01472 -0.00149 -0.00290 -0.01500 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74103 1.22736 0.97762 1.00754 1.07605 0.85209 1.78947 1.80456 1.80331 0.21201 0.20947 0.21010 0.59034 0.78487 0.76339 0.24923 0.70859 0.71587 1.13243 0.85925 0.97449 0.81824 1.09365 1.23859 1.08501 0.22640 0.37944 0.37477 1.15987 0.83013 0.90214 0.74717 0.93457 1.06120 0.88540 -0.04687 0.12440 0.24094 1.15914 0.83118 0.82637 0.70663 0.99128 0.95750 1.14464 0.16502 0.16924 0.40036 1.15967 0.83043 0.87820 0.72240 0.98865 1.00201 0.96194 0.04635 0.17209 0.33265 1.15931 0.83100 0.84097 0.76222 0.92248 1.02076 1.11437 0.08796 0.29304 0.40054 1.15949 0.83090 0.85993 0.78375 1.00726 1.05149 0.95599 0.24802 0.39787 0.20012 1.17435 0.81399 0.75425 0.36866 0.88098 0.84415 0.87973 -0.13934 0.01937 -0.05362 1.17425 0.81408 0.71589 0.85856 0.87295 0.91246 0.90054 0.09384 0.24244 0.24786 1.17438 0.81404 0.75437 0.53049 0.91716 0.83238 0.87514 0.10532 0.17769 0.20799 1.17437 0.81403 0.75406 0.53389 0.91133 0.84140 0.87271 0.04542 0.23588 0.17153 1.17415 0.81422 0.74019 0.59858 0.89884 0.86969 0.88389 0.04815 0.14812 0.25598 1.17444 0.81408 0.78134 0.25883 0.89036 0.86424 0.78683 0.00179 0.05367 0.16324 1.17439 0.81413 0.75694 0.50476 0.90856 0.83845 0.87377 0.01758 0.20165 0.13032 1.17439 0.81413 0.75702 0.50618 0.91355 0.82990 0.87708 0.05192 0.13833 0.15872 1.17439 0.81415 0.75658 0.52098 0.92869 0.82899 0.86128 0.15419 0.13618 0.06353 1.17447 0.81435 0.79558 0.19410 0.86373 0.85480 0.79618 0.06652 0.20281 0.17411 0.50609 0.20137 0.50893 0.21407 0.51954 0.24142 0.51792 0.23410 0.51887 0.24794 0.51869 0.24787 0.51880 0.24511 0.47853 0.17474 0.48324 0.16491 0.49600 0.19594 0.49586 0.19577 4.4855 -0.0524 -0.5353 4.5176 -123.7599 -101.6340 -103.1611 2.9572 -1.5493 4.2950 -14.2416 7.8844 6.3572 2.9572 -1.5493 4.2950 223.1164 51.1924 -51.3370 -27.6918 -47.8221 11.7268 -10.3633 6.5378 -2.8434 6.9438 -7301.6787 -1085.0429 -450.6592 194.1012 37.9255 10.9749 -181.1625 -1.6000 -149.6228 -1194.6227 -1113.0958 -240.5181 62.8299 -41.1043 24.3445 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238.20489999999984 AuxInfo=1/0/N:16,14,15,10,11,9,8,13,12,17,7,5,4,3,6,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,12.2,14.2,16.1/rA:28SO1N2NN2NNC3CC3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s3;s4;;s1s8;s8;s8;s1s3;s4s5s12;s10;s11;s14s15;s2s5s6;s9;s9;s10;s11;s14;s15;s16;s4;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.902624 0.000000 2.743576 3.622361 0.000000 3.086253 4.697833 3.666620 0.000000 4.121978 2.368585 2.855559 2.331254 0.000000 4.006768 2.328136 1.376790 4.050358 2.391586 0.000000 4.495499 4.951678 4.854332 1.424206 2.734701 4.941543 0.000000 2.808373 8.033098 4.442820 5.854181 6.675467 5.800879 7.235410 0.000000 1.928684 6.544409 2.942020 4.858927 5.319372 4.296103 6.262607 1.506727 0.000000 3.589330 8.756762 5.300328 6.369820 7.334354 6.605689 7.657733 1.419540 2.541873 0.000000 3.619889 8.908506 5.309890 6.665206 7.558531 6.663956 8.055750 1.419187 2.540319 2.445330 0.000000 1.825309 4.077593 1.329584 2.461419 2.466041 2.297794 3.773627 4.225973 2.878097 5.003022 5.106086 0.000000 2.855877 3.558842 2.426993 1.374466 1.346655 2.676336 2.432153 5.530820 4.282076 6.181864 6.397448 1.469140 0.000000 4.794836 10.158708 6.681739 7.537820 8.674940 8.002273 8.787724 2.458935 3.840204 1.411980 2.824355 6.340249 7.478030 0.000000 4.817845 10.290264 6.689772 7.789108 8.865581 8.050930 9.136724 2.459287 3.839700 2.824893 1.412403 6.422173 7.657425 2.447202 0.000000 5.309330 10.857416 7.282050 8.180265 9.366038 8.642395 9.470997 2.842886 4.349588 2.449170 2.448905 6.953719 8.135484 1.414749 1.414404 0.000000 4.649386 1.257947 2.517453 3.621309 1.399938 1.438705 4.132026 6.859475 5.389344 7.590927 7.741599 2.825656 2.376281 8.982507 9.110614 9.666758 0.000000 2.465623 6.347522 2.765180 5.223297 5.377974 4.049721 6.633888 2.189118 1.099890 3.439277 2.716231 3.022367 4.474870 4.618741 4.109013 4.888137 5.260717 0.000000 2.463295 6.192840 2.751594 4.977147 5.162262 3.976191 6.310284 2.191414 1.100933 2.730955 3.432020 2.912112 4.270283 4.119533 4.615187 4.891480 5.103057 1.794028 0.000000 3.629489 8.345323 5.091998 6.088553 6.961516 6.301980 7.300279 2.179600 2.747300 1.096679 3.439163 4.799607 5.881078 2.177814 3.921572 3.442479 7.216009 3.764154 2.527239 0.000000 3.683064 8.625900 5.109573 6.626695 7.375291 6.409950 8.025487 2.179134 2.744642 3.439129 1.096685 4.988720 6.277418 3.921040 2.178098 3.442190 7.494981 2.501927 3.750097 4.345023 0.000000 5.577951 10.802745 7.436042 8.118764 9.303517 8.712646 9.289544 3.449342 4.716415 2.176057 3.919883 7.067925 8.124995 1.095534 3.440794 2.180085 9.643475 5.569891 4.822571 2.505420 5.016568 0.000000 5.612464 11.021183 7.448373 8.529054 9.616861 8.791428 9.868885 3.449521 4.715309 3.920380 2.176422 7.197548 8.415964 3.440980 1.095492 2.180009 9.854101 4.807979 5.562851 5.017059 2.505696 4.347641 0.000000 6.351271 11.948435 8.377023 9.156126 10.425216 9.737741 10.413258 3.938509 5.445202 3.442061 3.442126 8.026857 9.177921 2.181023 2.180988 1.095626 10.753955 5.963948 5.967285 4.347462 4.347614 2.512475 2.512950 0.000000 2.633185 5.585442 3.975206 1.023140 3.249522 4.635543 2.081626 5.272844 4.490932 5.680502 6.074439 2.661384 2.084513 6.758526 7.092883 7.398698 4.443274 5.010238 4.694407 5.437009 6.147398 7.305900 7.848123 8.334242 0.000000 4.778906 2.538404 2.035810 5.072235 3.316020 1.022002 5.938544 6.210281 4.718010 7.030922 7.035481 3.200962 3.698319 8.417639 8.422023 9.037238 2.118789 4.334237 4.316273 6.737445 6.745754 9.132069 9.138820 10.128878 5.639713 0.000000 4.971927 4.196991 4.767534 1.994849 2.235231 4.578021 1.034734 7.692034 6.583977 8.122643 8.588249 3.898988 2.453432 9.331103 9.739323 10.078276 3.554272 6.896095 6.496419 7.685289 8.537561 9.824175 10.503816 11.056831 2.840743 5.517584 0.000000 4.979149 5.394240 5.425715 2.025515 3.275581 5.497001 1.030913 7.753205 6.817474 8.274195 8.431197 4.344348 3.033770 9.355903 9.494894 9.921426 4.644316 7.098437 6.994405 8.021031 8.306568 9.909972 10.141343 10.842081 2.612620 6.483534 1.698765 0.000000 1.0056704 0.1724857 0.1558640 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 193 193 193 193 193 MxSgAt= 28 MxSgA2= 28. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8256 NPrTT= 42005 LenC2= 7019 LenP2D= 22480. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 1.16D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 189 190 190 190 190 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1133.32039172581 -1132.65279783918 0.667593886625 -1133.30859267060 -0.655794831424 -1133.59603197220 -0.287439301594 -1133.59679779504 -0.000765822839 -1133.61807360250 -0.021275807459 -1133.62016817170 -0.002094569199 -1133.62063856864 -0.000470396947 -1133.62081961419 -0.000181045550 -1133.62089998123 -0.000080367037 -1133.62092581526 -0.000025834032 -1133.62092866493 -0.000002849669 -1133.62093505245 -0.000006387523 -1133.62093521895 -0.000000166496 -1133.62093522887 -0.000000009922 -1133.62093539839 -0.000000169513 -1133.62093541477 -0.000000016381 -1133.62093541594 -0.000000001177 -1133.62093541602 -0.000000000077 -1133.62093541601 0.000000000010 -1133.62093541601 0.000000000003 -1133.62093542 21 1.129905720791e+03 -5.132178946751e+03 1.633059398009e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216256. IVT= 141006 IEndB= 141006 NGot= 939524096 MDV= 737368041 LenX= 737368041 LenY= 737327600 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.76472256e+00 -2.06053860e-02 -2.10591816e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.017265327 -0.026886766 0.025469696 -0.072803856 0.020255440 -0.009650304 0.015162737 0.006992614 0.007492362 0.008329954 -0.005080078 0.000308650 0.006928705 -0.007017866 -0.000898319 -0.016806508 -0.004570744 -0.007403639 -0.013520637 -0.001509422 -0.003797264 0.001592086 0.007661718 -0.008292850 0.004597575 0.022907037 -0.018220042 -0.002499159 -0.001776244 -0.002890253 -0.001884127 0.003679813 0.003871713 -0.020619385 -0.005896216 -0.006686939 -0.014424287 0.011997103 0.001069190 0.004217388 -0.007849348 -0.007125446 0.005906609 0.003773143 0.008741836 0.009764976 -0.003275857 0.000950810 0.063780203 -0.006225816 0.012566754 0.000087671 -0.004362637 0.002746787 0.000613431 -0.003826073 0.001995444 -0.003737591 -0.001230508 -0.003852004 -0.002536798 0.003125498 0.002269081 0.001882694 -0.002882748 -0.002913754 0.002571687 0.001599707 0.003128961 0.004625248 -0.001427691 0.000411616 -0.003029744 0.008636442 0.002417518 -0.002007105 -0.006646480 -0.003154508 0.004095210 0.001506413 -0.002932131 0.002447699 -0.001670434 0.004377036 0.072803856 0.013568934 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1133.64034019799 -1133.64036222261 -0.000022024617 -1133.64036045924 0.000001763377 -1133.64036264533 -0.000002186095 -1133.64036271666 -0.000000071328 -1133.64036273663 -0.000000019974 -1133.64036274247 -0.000000005833 -1133.64036274249 -0.000000000021 -1133.64036274253 -0.000000000044 -1133.64036274255 -0.000000000021 -1133.64036274 10 1.129150021578e+03 -5.079923375022e+03 1.607398870739e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216256. IVT= 141006 IEndB= 141006 NGot= 939524096 MDV= 737368041 LenX= 737368041 LenY= 737327600 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.116804 -18.734212 -14.079656 -14.077655 -14.072588 -14.035200 -14.009555 -10.028225 -10.016752 -9.992610 -9.952561 -9.936910 -9.922616 -9.922554 -9.921973 -9.921553 -9.921444 -7.717875 -5.741390 -5.735959 -5.727192 -0.990092 -0.948019 -0.935794 -0.852873 -0.806994 -0.794928 -0.756691 -0.739172 -0.692025 -0.689992 -0.637625 -0.626857 -0.593956 -0.562316 -0.547162 -0.536446 -0.521261 -0.500701 -0.475361 -0.471422 -0.459317 -0.435631 -0.428147 -0.425723 -0.412335 -0.389542 -0.383271 -0.376099 -0.359953 -0.355319 -0.344057 -0.341134 -0.321055 -0.316713 -0.314418 -0.290397 -0.274230 -0.248585 -0.242632 -0.241054 -0.232465 -0.210467 -0.203733 -0.201397 -0.100335 -0.070398 -0.053348 -0.039782 -0.026075 0.010508 0.048171 0.056557 0.067416 0.073571 0.081208 0.085526 0.104493 0.107992 0.111726 0.120743 0.125211 0.135875 0.140277 0.146110 0.156703 0.164832 0.186153 0.192949 0.201175 0.213936 0.226993 0.239479 0.245191 0.248982 0.261319 0.271325 0.278914 0.282183 0.289130 0.294223 0.304353 0.309883 0.320514 0.324259 0.330441 0.339182 0.343508 0.346741 0.357952 0.364975 0.378267 0.380675 0.387910 0.393037 0.405048 0.408774 0.417974 0.433180 0.435065 0.438006 0.452545 0.469137 0.474594 0.489082 0.493676 0.497844 0.504841 0.510939 0.525615 0.546536 0.564891 0.583674 0.593383 0.600852 0.605334 0.611747 0.613963 0.619543 0.638722 0.654541 0.682771 0.697732 0.712344 0.725177 0.733611 0.770690 0.787898 0.800933 0.816382 0.819157 0.854433 0.877305 0.888627 0.901112 0.902248 0.919771 0.922642 0.934611 0.977116 0.988249 1.013318 1.020345 1.028062 1.056637 1.087575 1.108318 1.110586 1.143024 1.209735 1.259208 1.282369 1.290058 1.318524 1.365137 1.424946 1.469790 1.495299 1.660477 5.113017 5.146294 5.253764 7.423719 22.293245 22.322950 22.400589 22.508076 22.535982 22.596165 22.610683 22.646441 22.652567 22.759260 31.377443 31.396069 31.447754 31.492515 31.539763 41.546722 191.678506 121.096037 29.117684 22.046478 22.045612 22.046926 22.049890 22.045490 15.959069 15.956063 15.954603 15.956144 15.955636 15.954622 15.955485 15.955915 15.956032 15.956271 18.392671 17.452160 17.460632 17.473001 2.010777 2.002871 2.470904 2.107269 1.946647 1.584341 1.980251 1.759115 1.976567 1.608215 1.734374 1.795474 1.934654 1.432238 1.563036 1.508853 1.731483 1.738485 1.118126 1.498324 1.497427 1.201063 1.361111 1.308243 1.527262 1.195350 1.355408 1.263409 2.368289 1.597260 1.537531 1.265846 1.455639 1.637429 1.366002 1.971111 1.756495 1.792264 1.588642 1.234028 1.741622 2.332651 2.064682 1.867820 2.017744 1.685097 1.395542 2.095806 1.855466 2.437226 1.850872 2.336518 1.684396 1.774423 1.536074 1.360312 1.866025 1.837729 1.664384 1.257824 1.222474 1.605018 1.350230 1.255380 1.567170 1.967625 1.960838 1.940257 0.815194 1.254765 1.353224 1.650729 1.258331 1.227591 1.471593 1.763484 1.369796 1.527328 1.354526 2.590886 1.525872 1.123368 1.352442 1.737548 1.431257 1.823234 1.772459 1.947076 1.792373 1.885808 1.689061 1.790727 1.811487 1.922434 2.385430 1.829665 2.462484 2.203364 2.346131 2.621534 2.134766 1.875423 2.008922 1.997353 3.045228 2.635229 2.383826 2.533786 2.313471 2.240576 2.107278 2.311113 2.058437 2.100766 2.097205 3.177807 2.331923 2.182445 2.375811 2.125153 2.479419 2.328188 2.889069 2.299130 2.383846 2.505589 2.598356 2.709542 2.553250 2.893384 2.725767 2.659002 2.854861 2.998374 2.969972 2.786486 2.751324 3.057445 2.980986 2.745727 3.026488 2.883612 2.943953 2.805149 2.765273 2.721440 2.892009 2.569960 2.696003 3.392642 3.148464 3.159693 2.818786 3.748713 3.858773 2.918391 4.193628 5.111755 13.841506 13.872550 13.871187 29.772939 57.410967 57.408834 57.400838 57.410592 57.406454 57.400370 57.390003 57.385398 57.394901 57.380724 80.093219 80.089531 80.054082 80.053785 80.066088 105.846135 495.257375 1.129150021578D+03 PT7274.900S 2018-03-23T19:28:03.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 S O N N N N N C C C C C C C C C C H H H H H H H H H H H 0.277095 -0.182272 0.161045 -0.351363 -0.094394 -0.432638 -0.494821 0.457475 -0.832869 -0.388950 -0.354635 -0.431809 0.211183 -0.220541 -0.221211 -0.238951 0.063369 0.292542 0.277002 0.239039 0.247970 0.233198 0.233439 0.236081 0.346727 0.351854 0.308063 0.308373 0.00000 -14.03520 -14.00955 -10.02823 -10.01675 -9.99261 -9.95256 -9.93691 -9.92262 -9.92255 -9.92197 -9.92155 -9.92144 -7.71788 -5.74139 -5.73596 -5.72719 -0.99009 -0.94802 -0.93579 -0.85287 -0.80699 -0.79493 -0.75669 -0.73917 -0.69203 -0.68999 -0.63763 -0.62686 -0.59396 -0.56232 -0.54716 -0.53645 -0.52126 -0.50070 -0.47536 -0.47142 -0.45932 -0.43563 -0.42815 -0.42572 -0.41233 -0.38954 -0.38327 -0.37610 -0.35995 -0.35532 -0.34406 -0.34113 -0.32106 -0.31671 -0.31442 -0.29040 -0.27423 -0.24859 -0.24263 -0.24105 -0.23246 -0.21047 -0.20373 -0.20140 -0.10033 -0.07040 -0.05335 -0.03978 -0.02607 0.01051 0.04817 0.05656 0.06742 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5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74108 1.22730 0.97846 1.00727 1.08201 0.86412 1.78796 1.79660 1.81001 0.21245 0.21126 0.20945 0.56665 0.67458 0.84298 0.30122 0.58098 0.91639 1.13253 0.85918 0.97655 0.84453 1.08236 1.24294 1.05142 0.27707 0.38781 0.38463 1.15989 0.83013 0.89614 0.78247 0.95533 1.03861 0.87082 0.03636 0.07539 0.26997 1.15916 0.83116 0.82822 0.72120 0.95225 0.94552 1.18842 0.14775 0.13812 0.45576 1.15965 0.83044 0.87539 0.73805 1.03446 0.99181 0.93029 0.12211 0.12305 0.32586 1.15927 0.83107 0.83746 0.74416 0.90570 1.00228 1.16114 0.10436 0.25693 0.44347 1.15945 0.83098 0.85524 0.78859 0.90241 1.04558 1.07354 0.17404 0.33295 0.34373 1.17439 0.81401 0.75205 0.39735 0.87491 0.79519 0.91656 -0.15503 0.16605 -0.20772 1.17436 0.81406 0.72172 0.86349 0.85095 0.81427 0.97141 0.08078 0.15003 0.34023 1.17441 0.81405 0.75441 0.55023 0.91232 0.77062 0.92212 0.08139 0.22181 0.17013 1.17441 0.81405 0.75438 0.55133 0.91050 0.77470 0.91993 0.07422 0.24313 0.16160 1.17428 0.81423 0.74510 0.61937 0.87243 0.87129 0.85242 0.06347 0.07285 0.26092 1.17439 0.81417 0.78004 0.23149 0.90010 0.86221 0.79537 -0.04217 -0.00365 0.17946 1.17442 0.81415 0.75667 0.51826 0.90564 0.77041 0.92678 0.02595 0.23112 0.09638 1.17442 0.81415 0.75665 0.51815 0.90712 0.76786 0.92778 0.03809 0.21317 0.10194 1.17443 0.81417 0.75699 0.53386 0.92774 0.76708 0.90354 0.15153 0.22414 -0.02096 1.17448 0.81442 0.79317 0.18191 0.84666 0.86503 0.78858 0.07114 0.20372 0.17363 0.50811 0.19563 0.50736 0.20049 0.51526 0.24545 0.51525 0.24530 0.51545 0.25323 0.51546 0.25314 0.51532 0.25111 0.48684 0.17149 0.48746 0.16174 0.48356 0.17980 0.49737 0.19837 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 S O N N N N N C C C C C C C C C C H H H H H H H H H H H 0.189236 -0.239031 0.084885 -0.367569 -0.131116 -0.445836 -0.506500 0.472239 -0.781284 -0.371490 -0.378252 -0.346351 0.308598 -0.219771 -0.219326 -0.232505 0.087267 0.296261 0.292149 0.239285 0.239454 0.231325 0.231404 0.233566 0.341664 0.350796 0.336640 0.304263 0.00000 2.39600708e+00 -4.98892070e-01 3.89714979e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.0900 -1.2681 0.9906 6.2990 -125.7593 -102.2361 -101.9178 9.4966 -5.5904 -1.5035 -15.7883 7.7350 8.0533 9.4966 -5.5904 -1.5035 254.8508 42.7460 2.2553 -35.3747 -81.8195 35.7284 15.6414 15.0948 18.0653 16.6739 -7843.0669 -1064.7018 -365.4210 266.0888 -262.4536 -27.3793 -92.1119 -157.1156 -5.9973 -1448.0767 -1196.2945 -263.9171 14.9276 -124.5231 -11.6452 0 -1133.6403627 6.17E-9 7.204E-6 -11.7381917,5.7507663,5.9874254,7.0604882,-4.1562918,-1.1177794 C01 [X(C10H11N5O1S1)] 2.3960071 -0.4988921 0.389715 @ -0.000016189 0.000000372 0.000002045 0.000000597 0.000003027 -0.000009680 -0.000007716 0.000011094 -0.000008378 0.000003314 -0.000002116 0.000005087 0.000019690 -0.000003942 -0.000002160 0.000013003 0.000000746 -0.000008187 -0.000013878 0.000004504 -0.000001098 0.000004297 -0.000003176 0.000000371 0.000000831 0.000007056 -0.000001180 0.000001787 -0.000000704 0.000002687 -0.000005742 0.000000329 0.000002888 0.000029193 -0.000009394 0.000001175 -0.000028635 0.000014509 0.000002777 0.000001180 -0.000004030 0.000001819 0.000002315 -0.000000354 0.000001102 -0.000001230 -0.000000658 0.000008160 -0.000009176 -0.000007751 -0.000007265 0.000001122 0.000002278 -0.000003912 0.000000595 -0.000003534 -0.000003379 0.000001536 -0.000005128 0.000001517 -0.000001619 0.000003720 -0.000000170 0.000001772 -0.000005827 0.000005492 -0.000002193 0.000003103 0.000003915 -0.000000232 -0.000001953 0.000006397 -0.000000949 0.000000328 -0.000000435 0.000000174 0.000001870 -0.000006114 0.000006670 -0.000008054 0.000005417 -0.000000516 0.000003684 0.000001111 238.20489999999984 AuxInfo=1/0/N:16,14,15,10,11,9,8,13,12,17,7,5,4,3,6,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,12.2,14.2,16.1/rA:28SO1N2NN2NNC3CC3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s3;s4;;s1s8;s8;s8;s1s3;s4s5s12;s10;s11;s14s15;s2s5s6;s9;s9;s10;s11;s14;s15;s16;s4;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000281307 EM64L-G09RevD.01 23-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C10H11N5OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 238.20489999999984 0 1 AuxInfo=1/0/N:16,14,15,10,11,9,8,13,12,17,7,5,4,3,6,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,12.2,14.2,16.1/rA:28SO1N2NN2NNC3CC3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s3;s4;;s1s8;s8;s8;s1s3;s4s5s12;s10;s11;s14s15;s2s5s6;s9;s9;s10;s11;s14;s15;s16;s4;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28433.inp" -scrdir="/scratch/" chk=000281307-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000281307 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 32 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000078 0.000018 0.071990 0.032643 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.931532e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1209.7341316952 200 464 200 65 65 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238.20489999999984 AuxInfo=1/0/N:16,14,15,10,11,9,8,13,12,17,7,5,4,3,6,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,12.2,14.2,16.1/rA:28SO1N2NN2NNC3CC3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s3;s4;;s1s8;s8;s8;s1s3;s4s5s12;s10;s11;s14s15;s2s5s6;s9;s9;s10;s11;s14;s15;s16;s4;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.902625 0.000000 2.743577 3.622361 0.000000 3.086253 4.697833 3.666619 0.000000 4.121978 2.368585 2.855558 2.331254 0.000000 4.006769 2.328136 1.376790 4.050358 2.391585 0.000000 4.495499 4.951678 4.854332 1.424206 2.734701 4.941544 0.000000 2.808372 8.033097 4.442820 5.854180 6.675466 5.800879 7.235409 0.000000 1.928684 6.544409 2.942020 4.858927 5.319372 4.296103 6.262607 1.506727 0.000000 3.589330 8.756762 5.300328 6.369819 7.334353 6.605689 7.657733 1.419540 2.541873 0.000000 3.619889 8.908506 5.309890 6.665206 7.558531 6.663956 8.055750 1.419188 2.540319 2.445330 0.000000 1.825309 4.077593 1.329584 2.461418 2.466041 2.297794 3.773627 4.225973 2.878097 5.003022 5.106086 0.000000 2.855877 3.558843 2.426993 1.374465 1.346656 2.676337 2.432153 5.530820 4.282076 6.181864 6.397448 1.469140 0.000000 4.794835 10.158708 6.681739 7.537819 8.674939 8.002273 8.787723 2.458935 3.840204 1.411980 2.824355 6.340248 7.478030 0.000000 4.817844 10.290264 6.689772 7.789107 8.865580 8.050929 9.136724 2.459287 3.839699 2.824893 1.412403 6.422172 7.657425 2.447202 0.000000 5.309330 10.857416 7.282050 8.180264 9.366038 8.642395 9.470996 2.842886 4.349587 2.449170 2.448905 6.953718 8.135484 1.414748 1.414404 0.000000 4.649387 1.257947 2.517452 3.621309 1.399938 1.438705 4.132027 6.859475 5.389344 7.590927 7.741599 2.825656 2.376281 8.982507 9.110613 9.666757 0.000000 2.465623 6.347523 2.765180 5.223296 5.377974 4.049721 6.633889 2.189117 1.099890 3.439276 2.716231 3.022367 4.474871 4.618740 4.109013 4.888136 5.260717 0.000000 2.463295 6.192840 2.751594 4.977146 5.162262 3.976191 6.310284 2.191413 1.100933 2.730955 3.432020 2.912112 4.270284 4.119532 4.615186 4.891479 5.103057 1.794028 0.000000 3.629488 8.345323 5.091998 6.088552 6.961516 6.301979 7.300279 2.179600 2.747300 1.096679 3.439163 4.799607 5.881078 2.177814 3.921571 3.442479 7.216009 3.764153 2.527238 0.000000 3.683064 8.625900 5.109573 6.626695 7.375291 6.409950 8.025487 2.179133 2.744642 3.439129 1.096685 4.988719 6.277418 3.921039 2.178097 3.442189 7.494980 2.501927 3.750096 4.345022 0.000000 5.577951 10.802745 7.436042 8.118764 9.303517 8.712646 9.289545 3.449342 4.716415 2.176057 3.919884 7.067925 8.124996 1.095534 3.440794 2.180085 9.643475 5.569891 4.822571 2.505420 5.016568 0.000000 5.612464 11.021183 7.448373 8.529054 9.616861 8.791429 9.868886 3.449521 4.715309 3.920380 2.176422 7.197548 8.415965 3.440980 1.095492 2.180009 9.854101 4.807979 5.562851 5.017059 2.505697 4.347641 0.000000 6.351271 11.948436 8.377023 9.156125 10.425216 9.737742 10.413258 3.938510 5.445202 3.442061 3.442126 8.026857 9.177921 2.181023 2.180988 1.095626 10.753955 5.963948 5.967284 4.347462 4.347614 2.512475 2.512949 0.000000 2.633185 5.585442 3.975206 1.023140 3.249522 4.635543 2.081626 5.272844 4.490932 5.680501 6.074438 2.661383 2.084513 6.758525 7.092882 7.398697 4.443274 5.010238 4.694407 5.437009 6.147398 7.305900 7.848123 8.334241 0.000000 4.778906 2.538404 2.035810 5.072234 3.316019 1.022002 5.938544 6.210281 4.718010 7.030922 7.035481 3.200962 3.698320 8.417639 8.422022 9.037238 2.118789 4.334237 4.316273 6.737444 6.745754 9.132069 9.138820 10.128878 5.639713 0.000000 4.971928 4.196991 4.767533 1.994850 2.235231 4.578021 1.034734 7.692033 6.583977 8.122643 8.588249 3.898987 2.453432 9.331103 9.739323 10.078276 3.554272 6.896095 6.496419 7.685289 8.537561 9.824176 10.503817 11.056831 2.840743 5.517584 0.000000 4.979150 5.394240 5.425715 2.025515 3.275582 5.497001 1.030913 7.753205 6.817474 8.274195 8.431198 4.344349 3.033770 9.355903 9.494894 9.921426 4.644317 7.098438 6.994405 8.021031 8.306569 9.909972 10.141343 10.842082 2.612621 6.483534 1.698765 0.000000 C10H11N5OS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238.20489999999984 AuxInfo=1/0/N:16,14,15,10,11,9,8,13,12,17,7,5,4,3,6,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,12.2,14.2,16.1/rA:28SO1N2NN2NNC3CC3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s3;s4;;s1s8;s8;s8;s1s3;s4s5s12;s10;s11;s14s15;s2s5s6;s9;s9;s10;s11;s14;s15;s16;s4;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0056704 0.1724857 0.1558640 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8256 NPrTT= 42005 LenC2= 7019 LenP2D= 22480. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 1.16D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 190 190 190 190 190 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1133.32960601276 -1132.52680549984 0.802800512923 -1133.29101390954 -0.764208409696 -1133.61309499412 -0.322081084581 -1133.61735815238 -0.004263158264 -1133.63568217907 -0.018324026692 -1133.63877311602 -0.003090936942 -1133.63974117356 -0.000968057549 -1133.64016538103 -0.000424207468 -1133.64023016189 -0.000064780856 -1133.64027159340 -0.000041431517 -1133.64027443666 -0.000002843259 -1133.64035909007 -0.000084653409 -1133.64035912930 -0.000000039227 -1133.64035914702 -0.000000017721 -1133.64035932115 -0.000000174131 -1133.64035936650 -0.000000045344 -1133.64035936800 -0.000000001502 -1133.64035936817 -0.000000000174 -1133.64035936821 -0.000000000035 -1133.64035936822 -0.000000000015 -1133.64035937 21 1.129150052322e+03 -5.079923461880e+03 1.607398918495e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216584. IVT= 141334 IEndB= 141334 NGot= 939524096 MDV= 737367713 LenX= 737367713 LenY= 737327272 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523612 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206083751. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.01D-14 1.15D-09 XBig12= 5.17D+02 1.64D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.01D-14 1.15D-09 XBig12= 2.39D+02 3.01D+00. 84 vectors produced by pass 2 Test12= 1.01D-14 1.15D-09 XBig12= 1.35D+00 1.22D-01. 84 vectors produced by pass 3 Test12= 1.01D-14 1.15D-09 XBig12= 1.31D-03 4.42D-03. 73 vectors produced by pass 4 Test12= 1.01D-14 1.15D-09 XBig12= 3.58D-07 5.51D-05. 16 vectors produced by pass 5 Test12= 1.01D-14 1.15D-09 XBig12= 2.61D-11 6.94D-07. 2 vectors produced by pass 6 Test12= 1.01D-14 1.15D-09 XBig12= 2.99D-15 8.49D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 427 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 179.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 270.845 20.273 157.738 -6.353 1.864 110.362 457.686 85.205 371.919 -22.114 -0.406 212.775 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1441.700S 2018-03-23T19:34:10.000+01:00 -88.11679 -18.73421 -14.07966 -14.07766 -14.07259 -14.03520 -14.00956 -10.02823 -10.01675 -9.99261 -9.95256 -9.93691 -9.92262 -9.92255 -9.92197 -9.92155 -9.92144 -7.71787 -5.74138 -5.73595 -5.72718 -0.99009 -0.94802 -0.93579 -0.85288 -0.80699 -0.79493 -0.75669 -0.73917 -0.69202 -0.68999 -0.63763 -0.62686 -0.59396 -0.56232 -0.54716 -0.53645 -0.52126 -0.50070 -0.47536 -0.47142 -0.45932 -0.43563 -0.42815 -0.42572 -0.41233 -0.38954 -0.38327 -0.37610 -0.35995 -0.35532 -0.34406 -0.34113 -0.32106 -0.31671 -0.31442 -0.29040 -0.27423 -0.24858 -0.24263 -0.24105 -0.23247 -0.21047 -0.20373 -0.20140 -0.10034 -0.07040 -0.05335 -0.03978 -0.02608 0.01051 0.04817 0.05656 0.06741 0.07357 0.08121 0.08552 0.10449 0.10799 0.11172 0.12074 0.12521 0.13587 0.14028 0.14611 0.15670 0.16483 0.18615 0.19295 0.20118 0.21393 0.22699 0.23948 0.24517 0.24897 0.26131 0.27131 0.27891 0.28216 0.28913 0.29422 0.30435 0.30989 0.32053 0.32425 0.33043 0.33918 0.34350 0.34674 0.35795 0.36497 0.37827 0.38067 0.38792 0.39304 0.40505 0.40877 0.41797 0.43318 0.43506 0.43801 0.45254 0.46912 0.47460 0.48909 0.49368 0.49785 0.50482 0.51094 0.52561 0.54653 0.56489 0.58368 0.59338 0.60087 0.60533 0.61174 0.61397 0.61955 0.63874 0.65457 0.68278 0.69774 0.71234 0.72518 0.73359 0.77068 0.78790 0.80093 0.81638 0.81916 0.85443 0.87732 0.88862 0.90111 0.90225 0.91976 0.92265 0.93461 0.97711 0.98825 1.01331 1.02035 1.02805 1.05664 1.08756 1.10832 1.11060 1.14303 1.20973 1.25920 1.28236 1.29005 1.31852 1.36513 1.42494 1.46979 1.49531 1.66048 5.11300 5.14629 5.25377 7.42373 22.29325 22.32295 22.40059 22.50807 22.53598 22.59616 22.61069 22.64644 22.65257 22.75926 31.37744 31.39607 31.44775 31.49251 31.53976 41.54672 191.67852 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 S O N N N N N C C C C C C C C C C H H H H H H H H H H H 0.189153 -0.239030 0.084888 -0.367578 -0.131099 -0.445830 -0.506499 0.472224 -0.781246 -0.371485 -0.378250 -0.346282 0.308586 -0.219792 -0.219331 -0.232510 0.087260 0.296267 0.292144 0.239290 0.239446 0.231338 0.231404 0.233566 0.341667 0.350794 0.336640 0.304266 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 S O N N N N N C C C C C C C C C C 0.189153 -0.239030 0.084888 -0.025911 -0.131099 -0.095036 0.134407 0.472224 -0.192835 -0.132195 -0.138803 -0.346282 0.308586 0.011546 0.012073 0.001056 0.087260 0.00000 2.40688813e+00 5.14934186e-01 -2.87947505e-01 2.70844737e+02 2.02725993e+01 1.57738394e+02 -6.35333069e+00 1.86370508e+00 1.10361525e+02 -6.2882 -4.3342 0.0006 0.0008 0.0020 4.6703 9.5156 19.0216 40.3820 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.2262 18.7298 40.3679 50.6315 75.2901 114.2548 138.8989 157.0121 180.4151 198.5172 236.6218 270.7683 315.2608 325.3648 382.5151 401.4611 424.2353 445.6428 470.9579 529.0718 540.3737 555.5357 582.8496 616.3350 642.6118 664.8365 679.3506 702.1073 711.7617 715.3705 727.5209 775.9992 809.7617 839.7404 853.1096 885.9453 928.8369 962.5726 978.9996 990.0678 999.7952 1026.1419 1037.6506 1074.9960 1102.0474 1122.9204 1174.6387 1179.5437 1188.7570 1191.7917 1218.6802 1243.7057 1291.5456 1325.8289 1330.5047 1379.8200 1385.2014 1440.7891 1446.8699 1476.4783 1483.8404 1495.2137 1538.7839 1593.5026 1613.4448 1655.5256 1675.9934 3050.1043 3124.7451 3125.5755 3128.6485 3139.0919 3151.4043 3167.6374 3358.7378 3483.2995 3525.5337 3550.8563 6.5740 4.0375 5.2650 5.4669 9.1142 6.7609 2.8913 6.1055 1.8084 5.4482 2.8744 4.6333 5.7253 2.5804 14.7012 2.8008 6.0614 9.9546 4.0444 6.3017 2.5126 2.8403 2.8401 6.3331 4.9525 2.0466 7.2497 1.6735 2.4228 4.8527 10.5237 2.1277 3.9093 1.7652 1.2498 1.5185 1.4433 6.5216 1.3910 6.2473 1.3217 2.2003 8.9692 1.4865 5.3335 1.0905 1.0530 4.1669 1.1179 5.6303 2.0252 1.5149 1.2944 1.2789 2.1926 1.6799 8.7857 2.1563 1.1293 3.5581 2.3496 2.0900 9.0846 6.0784 6.1094 6.9904 1.0707 1.0580 1.0859 1.0926 1.1041 1.0919 1.0963 1.1017 1.0439 1.0973 1.0795 1.0796 0.0003 0.0008 0.0051 0.0083 0.0304 0.0520 0.0329 0.0887 0.0347 0.1265 0.0948 0.2001 0.3353 0.1609 1.2674 0.2660 0.6427 1.1648 0.5285 1.0393 0.4323 0.5165 0.5684 1.4174 1.2050 0.5330 1.9713 0.4861 0.7232 1.4632 3.2818 0.7549 1.5103 0.7334 0.5359 0.7022 0.7336 3.5602 0.7855 3.6081 0.7784 1.3651 5.6899 1.0121 3.8165 0.8102 0.8560 3.4158 0.9308 4.7118 1.7722 1.3806 1.2722 1.3245 2.2869 1.8844 9.9323 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